Literature DB >> 19473000

Technique for energy decomposition in the study of "receptor-ligand" complexes.

Vladimir A Potemkin1, Alexander A Pogrebnoy, Maria A Grishina.   

Abstract

A new methodology to describe the interactions in "receptor-ligand" complexes is presented. The methodology is based on a combination of the 3D/4D QSAR BiS/MC and CoCon algorithms. The first algorithm performs the restricted docking of compounds to receptor pockets. The second determines the relationships between the bioactivity and the parameters of interactions in the "receptor-ligand" complexes, including a new formalism for estimating hydrogen bond energies.

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Year:  2009        PMID： 19473000     DOI： 10.1021/ci800405n

Source DB:  PubMed          Journal:  J Chem Inf Model        ISSN： 1549-9596            Impact factor:   4.956


  8 in total

1.  Nonparametric chemical descriptors for the calculation of ligand-biopolymer affinities with machine-learning scoring functions.

Authors:  Edelmiro Moman; Maria A Grishina; Vladimir A Potemkin
Journal:  J Comput Aided Mol Des       Date:  2019-11-14       Impact factor: 3.686

2.  Optimizing the optical and biological properties of 6-(1H-benzimidazole)-2-naphthalenol as a fluorescent probe for the detection of thiophenols: a theoretical study.

Authors:  Przemysław Krawczyk
Journal:  RSC Adv       Date:  2020-06-25       Impact factor: 4.036

3.  4-(4-Chloro-2-oxo-3(1H-phenanthro[9,10-d]imidazol-2-yl)-2H-chromen-6-yl) benzaldehyde as a fluorescent probe for medical imaging: linear and nonlinear optical properties.

Authors:  Przemystaw Krawczyk
Journal:  Photochem Photobiol Sci       Date:  2020-03-11       Impact factor: 3.982

4.  Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.

Authors:  Iurii Sushko; Sergii Novotarskyi; Robert Körner; Anil Kumar Pandey; Matthias Rupp; Wolfram Teetz; Stefan Brandmaier; Ahmed Abdelaziz; Volodymyr V Prokopenko; Vsevolod Y Tanchuk; Roberto Todeschini; Alexandre Varnek; Gilles Marcou; Peter Ertl; Vladimir Potemkin; Maria Grishina; Johann Gasteiger; Christof Schwab; Igor I Baskin; Vladimir A Palyulin; Eugene V Radchenko; William J Welsh; Vladyslav Kholodovych; Dmitriy Chekmarev; Artem Cherkasov; Joao Aires-de-Sousa; Qing-You Zhang; Andreas Bender; Florian Nigsch; Luc Patiny; Antony Williams; Valery Tkachenko; Igor V Tetko
Journal:  J Comput Aided Mol Des       Date:  2011-06-10       Impact factor: 3.686

5.  A new glimpse on the active site of SARS-CoV-2 3CLpro, coupled with drug repurposing study.

Authors:  Jurica Novak; Vladimir A Potemkin
Journal:  Mol Divers       Date:  2022-01-10       Impact factor: 3.364

6.  Repurposing Based Identification of Novel Inhibitors against MmpS5-MmpL5 Efflux Pump of Mycobacterium smegmatis: A Combined In Silico and In Vitro Study.

Authors:  Mohd Shahbaaz; Dmitry A Maslov; Aleksey A Vatlin; Valery N Danilenko; Maria Grishina; Alan Christoffels
Journal:  Biomedicines       Date:  2022-01-31

7.  Debelalactone Prevents Hepatic Cancer via Diminishing the Inflammatory Response and Oxidative Stress on Male Wistar Rats.

Authors:  Prateek Pathak; Vikas Kumar; Habibullah Khalilullah; Maria Grishina; HariOm Singh; Amita Verma
Journal:  Molecules       Date:  2022-07-14       Impact factor: 4.927

8.  Modulation of benzofuran structure as a fluorescent probe to optimize linear and nonlinear optical properties and biological activities.

Authors:  Przemysław Krawczyk
Journal:  J Mol Model       Date:  2020-09-19       Impact factor: 1.810
  8 in total

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